CAS RN: 154057-56-4
3-(Bromomethyl)-2-cyclopropyl-4-(4′-fluorophenyl)quinoline
Product Availability
Choose a grade to view its available package options.
9 package records5 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250626 | 5g / 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS154057-56-4
- Purity/Analytical Methods: >99.0%
154057-56-4 / 3-(bromomethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline
Basic Information
CAS
154057-56-4
Multi CAS
No
Molecular Formula
C19H15BrFN
Molecular Weight
356.200000
Exact Mass
355.037190
SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2CBr)C4=CC=C(C=C4)F
InChI
InChI=1S/C19H15BrFN/c20-11-16-18(12-7-9-14(21)10-8-12)15-3-1-2-4-17(15)22-19(16)13-5-6-13/h1-4,7-10,13H,5-6,11H2
InChIKey
QCNHMJKMLPPGMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
91.74
TPSA
12.89
LogP / Solubility
WLOGP
5.81
MLOGP
5.13
XLogP3
5.1
Consensus LogP
5.35
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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